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NCID-ZINC01564431

 MMsINC code: MMs02226088
Type: Ionized
Formula: C9H20NO5P
SMILES:   P(OC(C(=O)C)C)(OCC[N+](C)(C)C)(=O)[O-]
InChI:   InChI=1/C9H20NO5P/c1-8(11)9(2)15-16(12,13)14-7-6-10(3,4)5/h9H,6-7H2,1-5H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-9.27446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.235 g/mol  logS: -0.02571  SlogP: -0.8985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142812  Sterimol/B1: 2.51239  Sterimol/B2: 4.17725  Sterimol/B3: 4.49097
  Sterimol/B4: 5.08481  Sterimol/L: 12.7917 
 
 Surface and Volume Properties
  Accessible surface: 458.513  Positive charged surface: 336.686  Negative charged surface: 121.827  Volume: 237.625
  Hydrophobic surface: 310.024  Hydrophilic surface: 148.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02226087
NCID-ZINC01564431